ethyl 3-[4-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate

C22H21ClN2O4 — CID 55871580

IUPACethyl 3-[4-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C22H21ClN2O4/c1-2-29-21(27)12-5-15-3-8-18(9-4-15)24-22(28)16-13-20(26)25(14-16)19-10-6-17(23)7-11-19/h3-12,16H,2,13-14H2,1H3,(H,24,28)
InChIKeyFSFLDGPIPCVBPR-UHFFFAOYSA-N
MW412.87 g/mol
LogP3.91
Rot. Bonds6

About ethyl 3-[4-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate

ethyl 3-[4-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate (PubChem CID 55871580) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is ethyl 3-[4-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[4-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate
PubChem CID55871580
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Nameethyl 3-[4-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C22H21ClN2O4/c1-2-29-21(27)12-5-15-3-8-18(9-4-15)24-22(28)16-13-20(26)25(14-16)19-10-6-17(23)7-11-19/h3-12,16H,2,13-14H2,1H3,(H,24,28)
InChIKeyFSFLDGPIPCVBPR-UHFFFAOYSA-N
XLogP3.91
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate
CID 55607918
1-(4-chlorophenyl)-N-[4-(diethylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 108787236
(3S)-N-(4-chlorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 704383
(3R)-N-(4-butoxyphenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2253384
N-(4-butoxyphenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2856431
ethyl (E)-3-[4-(4-amino-2-oxopyrrolidin-1-yl)phenyl]prop-2-enoate
CID 168699254
(3S)-N-(4-carbamoylphenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9391052
(3S)-N-(4-acetylphenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 7375127
N-(4-acetylphenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 3114278
(3R)-1-(4-bromophenyl)-N-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1366068
1-[4-[2-(4-chlorophenyl)ethenyl]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 68615960
(3R)-1-(4-chlorophenyl)-5-oxo-N-phenylpyrrolidine-3-carboxamide
CID 785744

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[4-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate (CID 55871580) is ethyl 3-[4-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[4-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[4-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of ethyl 3-[4-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate?
The InChIKey is FSFLDGPIPCVBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-2-29-21(27)12-5-15-3-8-18(9-4-15)24-22(28)16-13-20(26)25(14-16)19-10-6-17(23)7-11-19/h3-12,16H,2,13-14H2,1H3,(H,24,28).
What are the key properties of ethyl 3-[4-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate?
ethyl 3-[4-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate has a molecular weight of 412.87 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]prop-2-enoate is sourced from PubChem (CID 55871580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).